N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine

Introduction

CAS No. :	179552-74-0	MDL No. :	MFCD27975589
Formula :	C15H10ClFN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKEKKVCWODTGAP-UHFFFAOYSA-N
M.W :	348.72	Pubchem ID :	21847811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.36
TPSA :	92.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	3.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00674 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.59
Solubility :	0.000897 mg/ml ; 0.00000257 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000191 mg/ml ; 0.000000547 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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